(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C29H29N3O3S — CID 100601961

About (4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100601961) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is (4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100601961
• Molecular Formula: C29H29N3O3S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.19
• IUPAC Name: (4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC(C)C)cc3)o2)cc1
• InChI: InChI=1S/C29H29N3O3S/c1-4-33-22-12-8-20(9-13-22)25-16-17-26(35-25)28-27(24-7-5-6-18-30-24)31-29(36)32(28)21-10-14-23(15-11-21)34-19(2)3/h5-19,27-28H,4H2,1-3H3,(H,31,36)/t27-,28+/m1/s1
• InChIKey: GEBJTBNHAWVFHS-IZLXSDGUSA-N
• XLogP: 6.70
• TPSA: 59.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100601961) is (4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC(C)C)cc3)o2)cc1.

What is the InChIKey of (4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is GEBJTBNHAWVFHS-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-4-33-22-12-8-20(9-13-22)25-16-17-26(35-25)28-27(24-7-5-6-18-30-24)31-29(36)32(28)21-10-14-23(15-11-21)34-19(2)3/h5-19,27-28H,4H2,1-3H3,(H,31,36)/t27-,28+/m1/s1.

What are the key properties of (4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 499.64 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100601961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).